3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

C15H19N3O2S — CID 76936234

IUPAC3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCC1CCCN(c2nc3sccn3c2C=CC(=O)O)C1C
InChIInChI=1S/C15H19N3O2S/c1-10-4-3-7-17(11(10)2)14-12(5-6-13(19)20)18-8-9-21-15(18)16-14/h5-6,8-11H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyXPBJAEXRGDYPQI-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.12
Rot. Bonds3

About 3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 76936234) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID76936234
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCC1CCCN(c2nc3sccn3c2C=CC(=O)O)C1C
InChIInChI=1S/C15H19N3O2S/c1-10-4-3-7-17(11(10)2)14-12(5-6-13(19)20)18-8-9-21-15(18)16-14/h5-6,8-11H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyXPBJAEXRGDYPQI-UHFFFAOYSA-N
XLogP3.12
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 76936234) is 3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is CC1CCCN(c2nc3sccn3c2C=CC(=O)O)C1C.
What is the InChIKey of 3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is XPBJAEXRGDYPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10-4-3-7-17(11(10)2)14-12(5-6-13(19)20)18-8-9-21-15(18)16-14/h5-6,8-11H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,3-dimethylpiperidin-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76936234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).